6,7-dimethoxy-1-(thiophen-2-yl)-3,4-dihydroisoquinoline

• ChemBase ID: 118336
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: C1(=NCCc2c1cc(c(c2)OC)OC)c1sccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN=C2c1cccs1
• InChI: InChI=1S/C15H15NO2S/c1-17-12-8-10-5-6-16-15(14-4-3-7-19-14)11(10)9-13(12)18-2/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: GCLAPQKHEAKADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(thiophen-2-yl)-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-(thiophen-2-yl)-3,4-dihydroisoquinoline
• Synonyms: 6,7-dimethoxy-1-(2-thienyl)-3,4-dihydroisoquinoline

Database IDs

• MDL Number: MFCD11987056
• PubChem SID: 162098628
• PubChem CID: 13418998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1798208
• LogD (pH = 7.4): 3.304518
• Log P: 3.3063638
• Molar Refractivity: 76.7132 cm^3
• Polarizability: 29.038797 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.29374

Product Information

• Purity: 95+%